| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA535644
Max Phase: Preclinical
Molecular Formula: C9H12ClNO2
Molecular Weight: 165.19
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): 2-(2-(Aminomethyl)Phenyl)Acetic Acid HCl
Synonyms from Alternative Forms(1):
Canonical SMILES: Cl.NCc1ccccc1CC(=O)O
Standard InChI: InChI=1S/C9H11NO2.ClH/c10-6-8-4-2-1-3-7(8)5-9(11)12;/h1-4H,5-6,10H2,(H,11,12);1H
Standard InChI Key: LLGULXJQFZWSCT-UHFFFAOYSA-N
Associated Targets(Human)
Gamma-amino-N-butyrate transaminase 140 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 165.19 | Molecular Weight (Monoisotopic): 165.0790 | AlogP: 0.77 | #Rotatable Bonds: 3 |
| Polar Surface Area: 63.32 | Molecular Species: ZWITTERION | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.22 | CX Basic pKa: 9.25 | CX LogP: -1.53 | CX LogD: -1.53 |
| Aromatic Rings: 1 | Heavy Atoms: 12 | QED Weighted: 0.69 | Np Likeness Score: 0.02 |
References
| 1. Clift MD, Silverman RB.. (2008) Synthesis and evaluation of novel aromatic substrates and competitive inhibitors of GABA aminotransferase., 18 (10): [PMID:17988865] [10.1016/j.bmcl.2007.10.060] |
Source
Source(1):